The formation of a polymer interphase near a solid boundary during the curing of a reactive system, simulated by reactive molecular dynamics

通过反应分子动力学模拟反应体系固化过程中固体边界附近聚合物界面的形成

• 批准号: 67253283
• 负责人: Professor Dr. Florian Müller-Plathe
• 金额: --
• 依托单位: Fachgebiet Physikalische Chemie
• 依托单位国家: 德国
• 项目类别: Priority Programmes
• 财政年份: 2008
• 资助国家: 德国
• 起止时间: 2007-12-31 至 2016-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/67253283?language=en
• 关键词: formation; polymer; interphase; near; solid

In the second funding period of SPP 1369 both new steps in the development of our reactive Molecular Dynamics (RMD) code and production simulations of polymer interfaces and interphases near a solid surface are planned. In the first 28 months of funding we have developed an RMD method in coarse-grained (CG) resolution to model living polymerization. In our first article (Farah10a) we have studied the polymerization of styrene monomers to polystyrene. With the actual version of the RMD code, three-dimensional (3D) curing processes also can be simulated. The most important development task in the second funding period will be the implementation of surfaces with tuneable interactions for the different polymer components into our RMD program. In order to perform efficient RMD simulations as a function of temperature (T) we have improved an approach of the group to derive T dependent CG potentials. In addition to the additional steps of method development in the second funding period, we will perform production simulations of curing processes and the formation of three-dimensional polymer networks near a solid surface. The choice of systems will be guided by the experimental progress within SPP 1369.

在SPP 1369的第二个资助期内，计划在我们的反应分子动力学（RMD）代码的开发和固体表面附近的聚合物界面和界面的生产模拟方面采取新的步骤。在最初的28个月的资助中，我们开发了一种粗粒度（CG）分辨率的RMD方法来模拟活性聚合。在我们的第一篇文章（Farah10a）中，我们研究了苯乙烯单体聚合成聚苯乙烯。使用RMD代码的实际版本，还可以模拟三维（3D）固化过程。在第二个资助期内，最重要的开发任务将是在我们的RMD计划中实施不同聚合物组分之间具有可调相互作用的表面。为了进行有效的RMD模拟作为温度（T）的函数，我们已经改进了该小组的方法，以获得T依赖的CG势。除了在第二个资助期内进行方法开发的额外步骤外，我们还将进行固化过程的生产模拟以及在固体表面附近形成三维聚合物网络。系统的选择将由SPP 1369中的实验进展指导。